#------------------------------------------------------------------------------
#$Date: 2024-08-07 20:09:39 +0300 (Wed, 07 Aug 2024) $
#$Revision: 294031 $
#$URL: file:///home/coder/svn-repositories/cod/cif/9/00/07/9000757.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/. The original data for this entry
# were provided the American Mineralogist Crystal Structure Database,
# http://rruff.geo.arizona.edu/AMS/amcsd.php
#
# The file may be used within the scientific community so long as
# proper attribution is given to the journal article from which the
# data were obtained.
#
data_9000757
loop_
_publ_author_name
'Phillips, T. L.'
'Loveless, J. K.'
'Bailey, S. W.'
_publ_section_title
;
 Cr3+ coordination in chlorites: a structural study of ten chromian chlorites
 Day Book Body, N. C.
;
_journal_name_full               'American Mineralogist'
_journal_page_first              112
_journal_page_last               122
_journal_volume                  65
_journal_year                    1980
_chemical_formula_sum            'Al1.67 Cr0.28 H8 Mg5 O18 Si3.04'
_chemical_name_mineral           Clinochlore
_space_group_IT_number           2
_symmetry_space_group_name_Hall  '-P 1 (1/2*x+1/2*y,1/2*x-1/2*y,-z)'
_symmetry_space_group_name_H-M   'C -1'
_cell_angle_alpha                90.45
_cell_angle_beta                 97.35
_cell_angle_gamma                89.98
_cell_formula_units_Z            2
_cell_length_a                   5.327
_cell_length_b                   9.227
_cell_length_c                   14.356
_cell_volume                     699.810
_database_code_amcsd             0000770
_exptl_crystal_density_diffrn    2.670
_cod_original_formula_sum        'Mg5 Al1.67 Cr.28 Si3.04 O18 H8'
_cod_database_code               9000757
loop_
_space_group_symop_operation_xyz
x,y,z
1/2+x,1/2+y,z
-x,-y,-z
1/2-x,1/2-y,-z
loop_
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
_atom_site_U_iso_or_equiv
_atom_site_type_symbol
_atom_site_attached_hydrogens
Mg1 0.00000 0.00000 0.00000 1.00000 ? Mg 0
Mg2 0.00150 0.33360 -0.00010 1.00000 ? Mg 0
Mg3 -0.00080 0.16670 0.49990 1.00000 ? Mg 0
Al1_1 0.00000 0.50000 0.50000 0.71000 ? Al 0
Cr1 0.00000 0.50000 0.50000 0.28000 ? Cr 0
Si1 0.23280 0.16880 0.19200 0.76000 ? Si 0
Al1_2 0.23280 0.16880 0.19200 0.24000 ? Al 0
Si2 0.73320 0.00220 0.19190 0.76000 ? Si 0
Al2 0.73320 0.00220 0.19190 0.24000 ? Al 0
O-h1 0.69150 0.33380 0.07270 1.00000 ? O 0
O-h2 0.15820 -0.00090 0.43050 1.00000 ? O 0
O-h3 0.13490 0.33960 0.43030 1.00000 ? O 0
O-h4 0.63510 0.15820 0.43080 1.00000 ? O 0
O1 0.19350 0.16730 0.07690 1.00000 ? O 0
O2 0.69380 0.00110 0.07670 1.00000 ? O 0
O3 0.21070 0.33640 0.23330 1.00000 ? O 0
O4 0.51510 0.10450 0.23340 1.00000 ? O 0
O5 0.01480 0.06740 0.23300 1.00000 ? O 0
H1 0.68700 0.34300 0.14200 1.00000 0.01900 H 0
H2 0.12700 0.01200 0.37100 1.00000 0.01900 H 0
H3 0.12900 0.35100 0.36700 1.00000 0.01900 H 0
H4 0.60800 0.15700 0.36800 1.00000 0.01900 H 0
loop_
_cod_changelog_entry_id
_cod_changelog_entry_author
_cod_changelog_entry_date
_cod_changelog_entry_text
1
;cod-tools version 3.8.0
Id: cif_guess_AMCSD_atom_types 9581 2023-05-17 12:35:41Z saulius
;
2023-05-18T08:39:18+03:00
;Derived atom types and hydrogen counts
from atom names that follow the AMCSD naming convention
(Wat == water, O-H == hydroxyl).
;
2
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_aniso_labels 10200 2024-08-01 14:09:44Z saulius
;
2024-08-02T12:19:49+03:00
;Changed the following '_atom_site_aniso_label' values:
'Oh1' -> 'O-h1'
'Oh2' -> 'O-h2'
'Oh3' -> 'O-h3'
'Oh4' -> 'O-h4'
;
3
;cod-tools version 3.10.1
Id: cif_fix_AMCSD_atom_labels 10224 2024-08-07 11:09:31Z saulius
;
2024-08-07T19:38:05+03:00
;Changed the following '_atom_site_label' values:
the first duplicated label 'Al1'  converted to 'Al1_1'
duplicated label 'Al1' at index 6 converted to 'Al1_2'
;
loop_
_cod_related_entry_id
_cod_related_entry_database
_cod_related_entry_code
1 AMCSD 0000770
